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CAS 1185126-58-2 5-AMino-3,7-diMethyl Xanthine-d6 molecular structure lightbox
CAS RN: 1185126-58-2

5-AMino-3,7-diMethyl Xanthine-d6

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260103 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1185126-58-2
  • Purity/Analytical Methods: >99.0%
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1185126-58-2 / 1-amino-3,7-bis(trideuteriomethyl)purine-2,6-dione

1-Amino-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione | DTXSID30321018 | RefChem:227510

Standard CAS: 1185126-58-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1185126-58-2
Multi CAS
Yes
Molecular Formula
C7H9N5O2
Molecular Weight
201.220000
Exact Mass
201.113285
SMILES
[2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2C([2H])([2H])[2H])N
InChI
InChI=1S/C7H9N5O2/c1-10-3-9-5-4(10)6(13)12(8)7(14)11(5)2/h3H,8H2,1-2H3/i1D3,2D3
InChIKey
NAVLIYUAMBPQRQ-WFGJKAKNSA-N
Synonyms
1-Amino-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione DTXSID30321018 RefChem:227510 DTXCID50272139 1-amino-3,7-dimethylpurine-2,6-dione

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.29
H-bond acceptors
7
H-bond donors
1
Molar refractivity
50.37
TPSA
87.84

LogP / Solubility

WLOGP
-1.85
MLOGP
-1.63
XLogP3
-0.8
Consensus LogP
-1.43
Log S (ESOL)
-0.36
Class (ESOL)
Very soluble
Log S (Ali)
0.18
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.61
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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